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Cu2SiPd3

Alexandria ALEX

Alex-ID: agm005707828 · Space group: Cmmm (#65)

Basic Information

Formula
Cu2SiPd3
Alex-ID
agm005707828
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.97
ų
Cell a
4.0650
Å
Cell b
6.4960
Å
Cell c
6.5777
Å
α angle
90.00
°
β angle
90.01
°
γ angle
71.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SiPd3
Cu
4.00 · 33.3%
Si
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-62.5993
eV
Raw total energy
-62.5993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
4.2082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

SiPd3 Cu

Computed at

2023-08-29 22:16:34.285907

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707828).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005707828
data_agm005707828
_cell_length_a     4.06503
_cell_length_b     6.49605
_cell_length_c     6.57766
_cell_angle_alpha  90.00444
_cell_angle_beta   90.01418
_cell_angle_gamma  71.76687
_cell_volume       164.97288
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.33066 0.33868 0.50000 1.00000
  Cu4 Cu 0.66934 0.66132 0.50000 1.00000
  Si1 Si 0.34721 0.30558 1.00000 1.00000
  Si2 Si 0.65279 0.69442 0.00000 1.00000
  Pd1 Pd 0.82866 0.34313 0.77463 1.00000
  Pd2 Pd 0.49991 1.00000 0.24958 1.00000
  Pd3 Pd 0.17134 0.65687 0.22537 1.00000
  Pd4 Pd 0.82821 0.34313 0.22537 1.00000
  Pd5 Pd 0.17179 0.65687 0.77463 1.00000
  Pd6 Pd 0.50009 0.00000 0.75042 1.00000
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